[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate

C18H18ClN3O3S — CID 9316261

IUPAC[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\NC(=S)Nc2cccc(Cl)c2C)ccc1OC(C)=O
InChIInChI=1S/C18H18ClN3O3S/c1-11-14(19)5-4-6-15(11)21-18(26)22-20-10-13-7-8-16(25-12(2)23)17(9-13)24-3/h4-10H,1-3H3,(H2,21,22,26)/b20-10-
InChIKeyGKIXNEOLLINVLR-JMIUGGIZSA-N
MW391.88 g/mol
LogP3.90
Rot. Bonds5

About [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 9316261) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID9316261
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\NC(=S)Nc2cccc(Cl)c2C)ccc1OC(C)=O
InChIInChI=1S/C18H18ClN3O3S/c1-11-14(19)5-4-6-15(11)21-18(26)22-20-10-13-7-8-16(25-12(2)23)17(9-13)24-3/h4-10H,1-3H3,(H2,21,22,26)/b20-10-
InChIKeyGKIXNEOLLINVLR-JMIUGGIZSA-N
XLogP3.90
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[[[2-(3-chloro-2-methylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4629550
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
2-(3-chloro-2-methylanilino)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 4629127
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6283948
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 715847
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3430599
[4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4507669
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3642298
N-(2-chlorophenyl)-N'-[(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 4992748
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3697887
[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
CID 5419986
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 9316261) is [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(/C=N\NC(=S)Nc2cccc(Cl)c2C)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is GKIXNEOLLINVLR-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-11-14(19)5-4-6-15(11)21-18(26)22-20-10-13-7-8-16(25-12(2)23)17(9-13)24-3/h4-10H,1-3H3,(H2,21,22,26)/b20-10-.
What are the key properties of [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 391.88 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 9316261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).